An angular embedded atom method interatomic potential for the aluminum-silicon system

摘要

A modified version of the Stillinger-Weber (SW) interatomic potential for pure Si has been developed. In contrast to the original SW form, the modified version allows one to grow diamond cubic crystal structures from the melt at high temperatures. Now, the modified SW potential has been combined with an embedded atom (EAM) description of pure Al developed by Mendelev et al to formulate an Al-Si binary potential of the angular EAM type. The Al-Si potential reproduces quite well the experimental enthalpy of mixing in the liquid. It also predicts an Al-Si phase diagram with a eutectic concentration for the liquid that agrees with experimental values within 4 at% and a eutectic temperature that differs from experimental values by just 13 K.